3-fluoro-4-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

• ChemBase ID: 477922
• Molecular Formular: C17H20FN7
• Molecular Mass: 341.3860032
• Monoisotopic Mass: 341.1764219
• SMILES: c1(n(c(nn1)C1CN(c2c(F)cncc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ccncc1F)Cn1cccn1
• InChI: InChI=1S/C17H20FN7/c1-23-16(12-25-9-3-6-20-25)21-22-17(23)13-4-2-8-24(11-13)15-5-7-19-10-14(15)18/h3,5-7,9-10,13H,2,4,8,11-12H2,1H3
• InChIKey: LGNOIGYWQHZDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC Traditional name: 3-fluoro-4-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• Synonyms: 3-fluoro-4-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.24751917
• LogD (pH = 7.4): 0.8907958
• Log P: 0.92524755
• Molar Refractivity: 105.5397 cm^3
• Polarizability: 34.13501 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -2.68
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 4